N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide

C32H31F3N6O2 — CID 166557584

About N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide

N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide (PubChem CID 166557584) has the molecular formula C32H31F3N6O2 and a molecular weight of 588.63 g/mol. Its IUPAC name is N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
• PubChem CID: 166557584
• Molecular Formula: C32H31F3N6O2
• Molecular Weight: 588.63 g/mol
• Exact Mass: 588.25
• IUPAC Name: N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
• SMILES: Cn1cnnc1-c1ccccc1-c1cc(C(=O)Nc2cc(CN3CCC4(CC4)C3)cc(C(F)(F)F)c2O)nc(C2CC2)c1
• InChI: InChI=1S/C32H31F3N6O2/c1-40-18-36-39-29(40)23-5-3-2-4-22(23)21-14-25(20-6-7-20)37-27(15-21)30(43)38-26-13-19(12-24(28(26)42)32(33,34)35)16-41-11-10-31(17-41)8-9-31/h2-5,12-15,18,20,42H,6-11,16-17H2,1H3,(H,38,43)
• InChIKey: FGDYVKWSGJZCAT-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.63
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide?

The IUPAC name of N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide (CID 166557584) is N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide?

The canonical SMILES for N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide is Cn1cnnc1-c1ccccc1-c1cc(C(=O)Nc2cc(CN3CCC4(CC4)C3)cc(C(F)(F)F)c2O)nc(C2CC2)c1.

What is the InChIKey of N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide?

The InChIKey is FGDYVKWSGJZCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O2/c1-40-18-36-39-29(40)23-5-3-2-4-22(23)21-14-25(20-6-7-20)37-27(15-21)30(43)38-26-13-19(12-24(28(26)42)32(33,34)35)16-41-11-10-31(17-41)8-9-31/h2-5,12-15,18,20,42H,6-11,16-17H2,1H3,(H,38,43).

What are the key properties of N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide?

N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide has a molecular weight of 588.63 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-hydroxy-3-(trifluoromethyl)phenyl]-6-cyclopropyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 166557584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).